[(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate

C12H22O3 — CID 10889261

IUPAC[(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C12H22O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h7,14H,5-6,8-9H2,1-4H3/b10-7+
InChIKeySJDGQNNADBGNPR-JXMROGBWSA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds6

About [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate

[(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate (PubChem CID 10889261) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate
PubChem CID10889261
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C12H22O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h7,14H,5-6,8-9H2,1-4H3/b10-7+
InChIKeySJDGQNNADBGNPR-JXMROGBWSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate (CID 10889261) is [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCC(C)(C)O.
What is the InChIKey of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is SJDGQNNADBGNPR-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h7,14H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate?
[(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 214.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-hydroxy-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 10889261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).